ID: ALA2165200

Max Phase: Preclinical

Molecular Formula: C18H24BrN3O4

Molecular Weight: 426.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC(COC)n1cc(Br)nc(Nc2c(C)cc(OC)cc2C)c1=O

Standard InChI:  InChI=1S/C18H24BrN3O4/c1-11-6-14(26-5)7-12(2)16(11)21-17-18(23)22(8-15(19)20-17)13(9-24-3)10-25-4/h6-8,13H,9-10H2,1-5H3,(H,20,21)

Standard InChI Key:  IMBGHAIDIAWMHT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 426.31

Molecular Weight (Monoisotopic): 425.0950

AlogP: 3.21

#Rotatable Bonds: 8

Polar Surface Area: 74.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.33

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.74

References

1. Deskus JA, Dischino DD, Mattson RJ, Ditta JL, Parker MF, Denhart DJ, Zuev D, Huang H, Hartz RA, Ahuja VT, Wong H, Mattson GK, Molski TF, Grace JE, Zueva L, Nielsen JM, Dulac H, Li YW, Guaraldi M, Azure M, Onthank D, Hayes M, Wexler E, McDonald J, Lodge NJ, Bronson JJ, Macor JE..  (2012)  [18F](R)-5-chloro-1-(1-cyclopropyl-2-methoxyethyl)-3-(4-(2-fluoroethoxy)-2,5-dimethyl phenylamino)pyrazin-2(1H)-one: introduction of N3-phenylpyrazinones as potential CRF-R1 PET imaging agents.,  22  (21): [PMID:23010264] [10.1016/j.bmcl.2012.08.112]

Source

Source(1):

• Scientific Literature